(1S,3R)-3-amino-N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 670448
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)[C@@H]2C[C@H](N)CC2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C15H20N6O/c1-2-21-19-14(18-20-21)10-4-3-5-13(9-10)17-15(22)11-6-7-12(16)8-11/h3-5,9,11-12H,2,6-8,16H2,1H3,(H,17,22)/t11-,12+/m0/s1
• InChIKey: GCLCGXOZVFTOPN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6883135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.226452
• LogD (pH = 7.4): -0.70770377
• Log P: 1.973378
• 摩尔折射率: 108.176 cm^3
• 极化性: 32.308372 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.2
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4